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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface

G Henkelman1, H Jónsson

  • 1Department of Chemistry 351700, University of Washington, Seattle, Washington 98195-1700, USA.

Physical Review Letters
|February 15, 2001
PubMed

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